N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide

C24H25N3O3S — CID 162659494

About N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide

N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 162659494) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
• PubChem CID: 162659494
• Molecular Formula: C24H25N3O3S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.16
• IUPAC Name: N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
• SMILES: O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc2ccccc2c1
• InChI: InChI=1S/C24H25N3O3S/c28-31(29,21-12-11-18-6-1-2-7-19(18)16-21)26-20-13-15-27(17-20)14-5-9-23-22-8-3-4-10-24(22)30-25-23/h1-4,6-8,10-12,16,20,26H,5,9,13-15,17H2/t20-/m0/s1
• InChIKey: QGVGRVIBOJVENZ-FQEVSTJZSA-N
• XLogP: 3.97
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?

The IUPAC name of N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 162659494) is N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?

The canonical SMILES for N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide is O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc2ccccc2c1.

What is the InChIKey of N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?

The InChIKey is QGVGRVIBOJVENZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O3S/c28-31(29,21-12-11-18-6-1-2-7-19(18)16-21)26-20-13-15-27(17-20)14-5-9-23-22-8-3-4-10-24(22)30-25-23/h1-4,6-8,10-12,16,20,26H,5,9,13-15,17H2/t20-/m0/s1.

What are the key properties of N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?

N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 435.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 162659494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).